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CAS Number: 80206-82-2
SMILES : CCCCCCCCCCCCO
CHEM : Alcohols, C12-14
MOL FOR: C12 H26 O1
MOL WT : 186.34
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.77
Log Kow (Exper. database match) = 5.13
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 272.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 29.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00181 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.242 (Mean VP of Antoine & Grain methods)
MP (exp database): 24 deg C
BP (exp database): 259 deg C
VP (exp database): 8.48E-04 mm Hg (1.13E-001 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.898
log Kow used: 5.13 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4 mg/L (25 deg C)
Exper. Ref: BARTON,AFM (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.8034 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.63E-005 atm-m3/mole (9.76E+000 Pa-m3/mole)
Group Method: 1.54E-004 atm-m3/mole (1.56E+001 Pa-m3/mole)
Exper Database: 2.22E-05 atm-m3/mole (2.25E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.434E-005 atm-m3/mole (6.519E+000 Pa-m3/mole)
VP: 0.00181 mm Hg (source: MPBPVP)
WS: 6.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.13 (exp database)
Log Kaw used: -3.042 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.172
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9260
Biowin2 (Non-Linear Model) : 0.9652
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2457 (weeks )
Biowin4 (Primary Survey Model) : 3.9774 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8629
Biowin6 (MITI Non-Linear Model): 0.9476
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8574
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.113 Pa (0.000848 mm Hg)
Log Koa (Koawin est ): 8.172
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.65E-005
Octanol/air (Koa) model: 3.65E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000957
Mackay model : 0.00212
Octanol/air (Koa) model: 0.00291
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.1944 E-12 cm3/molecule-sec
Half-Life = 0.588 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.054 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00154 (Junge-Pankow, Mackay avg)
0.00291 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 422.3 L/kg (MCI method)
Log Koc: 2.626 (MCI method)
Koc : 2245 L/kg (Kow method)
Log Koc: 3.351 (Kow method)
Experimental Log Koc: 3.52 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.677 (BCF = 47.59 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0455 days (HL = 1.11 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.645 (BCF = 441.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.649 (BAF = 445.4)
log Kow used: 5.13 (expkow database)
Volatilization from Water:
Henry LC: 2.22E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 37.39 hours (1.558 days)
Half-Life from Model Lake : 522.4 hours (21.77 days)
Removal In Wastewater Treatment:
Total removal: 81.48 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.61 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.34 14.1 1000
Water 24.3 360 1000
Soil 74 720 1000
Sediment 0.413 3.24e+003 0
Persistence Time: 452 hr